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	hartrees
Energy at 0K	-573.803121
Energy at 298.15K	-573.806823
HF Energy	-573.803121
Nuclear repulsion energy	102.840191

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3333	3009	8.58
2	A'	3228	2915	26.42
3	A'	1662	1501	13.56
4	A'	1600	1445	12.70
5	A'	1286	1161	16.67
6	A'	1072	968	63.23
7	A'	714	645	17.30
8	A'	369	333	3.20
9	A"	3329	3005	30.40
10	A"	1631	1472	11.71
11	A"	1264	1141	1.93
12	A"	233	211	4.89

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.820	0.000
Cl2	-0.822	-0.753	0.000
C3	1.440	0.693	0.000
H4	1.781	1.717	0.000
H5	1.778	0.183	0.888
H6	1.778	0.183	-0.888

	O1	Cl2	C3	H4	H5	H6
O1		1.7748	1.4452	1.9940	2.0870	2.0870
Cl2	1.7748		2.6848	3.5884	2.9026	2.9026
C3	1.4452	2.6848		1.0790	1.0786	1.0786
H4	1.9940	3.5884	1.0790		1.7726	1.7726
H5	2.0870	2.9026	1.0786	1.7726		1.7753
H6	2.0870	2.9026	1.0786	1.7726	1.7753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	103.407	O1	C3	H5	110.736
O1	C3	H6	110.736	Cl2	O1	C3	112.573
H4	C3	H5	110.489	H4	C3	H6	110.489
H5	C3	H6	110.769

All results from a given calculation for CH₃OCl (methyl hypochlorite)

using model chemistry: HF/6-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	O	-0.612
2	Cl	0.180
3	C	-0.138
4	H	0.206
5	H	0.182
6	H	0.182

	x	y	z	Total
	2.702	-0.286	0.000	2.717
CHELPG
AIM
ESP

	x	y	z
x	4.147	1.910	0.000
y	1.910	4.623	0.000
z	0.000	0.000	2.198

<r²>	70.970
(<r²>)^1/2	8.424

All results from a given calculation for CH3OCl (methyl hypochlorite)

using model chemistry: HF/6-31G

States and conformations

All results from a given calculation for CH₃OCl (methyl hypochlorite)